Crystallography Open Database

Information card for entry 1519974

1519973 << 1519974 >> 1519975

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Coordinates	1519974.cif

Structure parameters

Chemical name	Methylammonium DL-tartrate monohydrate
Formula	C5 H13 N O7
Calculated formula	C5 H13 N O7
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].C[NH3+].O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].C[NH3+].O
Title of publication	Methylammonium DL-tartrate monohydrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	578
a	20.104 ± 0.004 Å
b	7.6296 ± 0.0015 Å
c	15.302 ± 0.003 Å
α	90°
β	129.99 ± 0.03°
γ	90°
Cell volume	1798.2 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519974.cif
137358	2015-05-26	cif/ Adding structures of 1519974 via cif-deposit CGI script.	1519974.cif